fluthiacet-methyl_CONF78_gas

Title:	fluthiacet-methyl_CONF78_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363688
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H15ClFN3O3S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
fluthiacet-methyl_CONF78_gas
Cl	-4.276618	-0.323678	-1.085480
S	2.246954	0.557214	-0.826998
S	-3.510107	0.542000	1.920823
F	0.432331	-1.918422	-1.654655
O	4.714469	1.242850	-1.532363
O	-2.657416	2.558347	-0.531138
O	-4.526630	3.500648	0.260200
N	3.486541	-0.989608	0.826073
N	4.467760	-0.420595	0.016229
N	1.199675	-1.254344	0.921376
C	5.149076	-2.372455	1.938438
C	6.212883	-1.762257	1.034589
C	3.791171	-2.348368	1.257859
C	5.795069	-0.366201	0.603205
C	2.212884	-0.686722	0.422913
C	4.034160	0.524889	-0.858221
C	-0.072239	-0.988564	0.439909
C	-1.044835	-0.427400	1.258879
C	-0.466408	-1.352484	-0.846851
C	-2.340911	-0.190408	0.817273
C	-1.749096	-1.160267	-1.310717
C	-2.687352	-0.573349	-0.476840
C	-3.075387	2.305800	1.754289
C	-3.522791	2.869459	0.429794
C	-2.999071	2.953254	-1.852938
H	5.400405	-3.403420	2.191351
H	5.092744	-1.815831	2.877788
H	7.173555	-1.706079	1.548213
H	6.356146	-2.386736	0.148961
H	3.775918	-3.024147	0.394550
H	2.997254	-2.650523	1.935526
H	5.789876	0.316231	1.460430
H	6.465027	0.040305	-0.150595
H	-0.775742	-0.169071	2.274512
H	-2.009791	-1.465370	-2.314749
H	-3.611833	2.811800	2.555762
H	-2.004010	2.432514	1.908713
H	-3.948127	2.518961	-2.165504
H	-2.202185	2.579376	-2.489859
H	-3.059913	4.038152	-1.943004

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C22	1.720042
S2	C16	1.787771
S2	C15	1.763750
S3	C23	1.824200
S3	C20	1.766710
F4	C19	1.334378
O5	C16	1.196978
O6	C24	1.330058
O6	C25	1.421209
O7	C24	1.197854
N8	N9	1.393705
N8	C15	1.369847
N8	C13	1.457898
N9	C14	1.452325
N9	C16	1.358901
N10	C15	1.263825
N10	C17	1.385718
C11	H26	1.090880
C11	H27	1.093335
C11	C12	1.523473
C11	C13	1.519103
C12	H28	1.090805
C12	H29	1.093085
C12	C14	1.519748
C13	H30	1.096454
C13	H31	1.086662
C14	H32	1.095708
C14	H33	1.087339
C17	C18	1.389806
C17	C19	1.394116
C18	H34	1.081968
C18	C20	1.389602
C19	C21	1.377464
C20	C22	1.393339
C21	H35	1.081263
C21	C22	1.385694
C23	C24	1.507371
C23	H37	1.089840
C23	H36	1.089114
C25	H39	1.086499
C25	H40	1.090329
C25	H38	1.089502

Total SCF energy

	Value	Units
Total Energy	-2327.11392377	Eh
Nuclear Repulsion	2745.82035355	Eh
Electronic Energy	-5072.93427732	Eh
One Electron Energy	-8660.99568135	Eh
Two Electron Energy	3588.06140403	Eh
Potential Energy	-4648.05227475	Eh
Kinetic Energy	2320.93835098	Eh
Virial Ratio	2.00266081
Dispersion correction	-0.021767206	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.04636	-25.72755	2.31881
y	-0.13652	-0.90233	-1.03884
z	9.94278	-9.22083	0.72195
μ [Debye]			6.71404

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2327.11392377	Eh
Final Single Point Energy	-2327.13569097
Nuclear Repulsion	2745.82035355	Eh
Dispersion correction	-0.021767206	Eh

Report data

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